Information card for entry 1517138

Structure parameters

• Formula: C58 H48 N4 O4 Ti
• Calculated formula: C58 H48 N4 O4 Ti
• SMILES: c1cccc2C=[N]3c4ccc5ccccc5c4c4c5ccccc5ccc4O[Ti]3([n]12)(Oc1c(c2c(ccc3ccccc23)/N=C/c2ccccn2)c2ccccc2cc1)(OC(C)C)OC(C)C
• Title of publication: Synthesis, structure, and catalytic activity of titanium complexes with chiral biaryl Schiff-base ligands
• Authors of publication: Liang Chen; Ning Zhao; Qiuwen Wang; Guohua Hou; Haibin Song; Guofu Zi
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 402
• Pages of publication: 140 - 155
• a: 25.6435 ± 0.0006 Å
• b: 25.6435 ± 0.0006 Å
• c: 14.3257 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8158.3 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.115
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No